Information card for entry 7063740

Structure parameters

• Formula: C37 H33 N Ni O2 P2 S2
• Calculated formula: C37 H33 N Ni O2 P2 S2
• Title of publication: New heteroleptic tertiary phosphane-based Ni(ii) 3,4-dimethoxyphenylacetonitriledithiolates: bifunctional electrocatalysts for homogeneous HER and heterogeneous OER
• Authors of publication: Omoding, Daniel; Kushwaha, Aparna; Kociok-Köhn, Gabriele; Imran, Ahamad; Kumar, Abhinav
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 7617 - 7629
• a: 12.6918 ± 0.0003 Å
• b: 12.885 ± 0.0003 Å
• c: 20.6351 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3374.54 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.9 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No